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	hartrees
Energy at 0K	-132.411543
Energy at 298.15K	-132.414365
HF Energy	-131.827889
Nuclear repulsion energy	63.600782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3212	11.93
2	A'	3432	3201	2.41
3	A'	1812	1689	7.10
4	A'	1405	1310	16.09
5	A'	1117	1041	4.99
6	A'	927	865	25.61
7	A'	574	535	76.08
8	A"	3357	3131	17.00
9	A"	1189	1109	38.90
10	A"	1016	947	17.27
11	A"	767	715	4.15
12	A"	628	586	3.37

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.893	0.000
C2	-0.036	-0.474	0.635
C3	-0.036	-0.474	-0.635
H4	0.925	1.221	0.000
H5	-0.118	-0.892	1.610
H6	-0.118	-0.892	-1.610

	N1	C2	C3	H4	H5	H6
N1		1.5074	1.5074	1.0158	2.4050	2.4050
C2	1.5074		1.2698	2.0495	1.0638	2.2847
C3	1.5074	1.2698		2.0495	2.2847	1.0638
H4	1.0158	2.0495	2.0495		2.8537	2.8537
H5	2.4050	1.0638	2.2847	2.8537		3.2197
H6	2.4050	2.2847	1.0638	2.8537	3.2197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.091	N1	C2	H5	137.912
N1	C3	C2	65.091	N1	C3	H6	137.912
C2	N1	C3	49.817	C2	N1	H4	107.021
C2	C3	H6	156.413	C3	N1	H4	107.021
C3	C2	H5	156.413

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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